[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate

C13H14N2O7S — CID 87130130

IUPAC[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CN(c2ccc3c(c2)NC(=O)CO3)C(=O)O1
InChIInChI=1S/C13H14N2O7S/c1-23(18,19)21-6-9-5-15(13(17)22-9)8-2-3-11-10(4-8)14-12(16)7-20-11/h2-4,9H,5-7H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyUZVVPQKUSXFAAH-VIFPVBQESA-N
MW342.33 g/mol
LogP0.32
Rot. Bonds4

About [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate

[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 87130130) has the molecular formula C13H14N2O7S and a molecular weight of 342.33 g/mol. Its IUPAC name is [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID87130130
Molecular FormulaC13H14N2O7S
Molecular Weight342.33 g/mol
Exact Mass342.05
IUPAC Name[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CN(c2ccc3c(c2)NC(=O)CO3)C(=O)O1
InChIInChI=1S/C13H14N2O7S/c1-23(18,19)21-6-9-5-15(13(17)22-9)8-2-3-11-10(4-8)14-12(16)7-20-11/h2-4,9H,5-7H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyUZVVPQKUSXFAAH-VIFPVBQESA-N
XLogP0.32
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 87130130) is [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CN(c2ccc3c(c2)NC(=O)CO3)C(=O)O1.
What is the InChIKey of [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is UZVVPQKUSXFAAH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O7S/c1-23(18,19)21-6-9-5-15(13(17)22-9)8-2-3-11-10(4-8)14-12(16)7-20-11/h2-4,9H,5-7H2,1H3,(H,14,16)/t9-/m0/s1.
What are the key properties of [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 342.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 87130130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).